Enlarged surface meshes and normalization conditions for columns and rows of matrices in the COSMO method

O. Yu Kupervasser; I. P. Kikot'

doi:10.1134/S199079311109020X

Enlarged surface meshes and normalization conditions for columns and rows of matrices in the COSMO method

O. Yu Kupervasser, I. P. Kikot'

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1 Scopus citations

Abstract

Earlier, normalization conditions for the columns of the PCM (Polarized Continuum Model) were determined and a method of enlarged surface meshes was developed. We developed similar methods for the COSMO (COnductor-like Screening MOdel). These methods make it possible to introduce larger surface meshes without loss of accuracy and perform fast calculations of the solvation energy and the Born radii in the SGB (Surface Generalized Born) method. In addition, the corrections proposed in this work provide a significant enhancement in the accuracy of numerical calculations.

Original language	English
Pages (from-to)	873-879
Number of pages	7
Journal	Russian Journal of Physical Chemistry B
Volume	5
Issue number	5
DOIs	https://doi.org/10.1134/S199079311109020X
State	Published - Oct 2011
Externally published	Yes

Keywords

COSMO
diagonal terms
electrostatics
enlarged surface meshes
solvation energy

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10.1134/S199079311109020X

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AB - Earlier, normalization conditions for the columns of the PCM (Polarized Continuum Model) were determined and a method of enlarged surface meshes was developed. We developed similar methods for the COSMO (COnductor-like Screening MOdel). These methods make it possible to introduce larger surface meshes without loss of accuracy and perform fast calculations of the solvation energy and the Born radii in the SGB (Surface Generalized Born) method. In addition, the corrections proposed in this work provide a significant enhancement in the accuracy of numerical calculations.

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KW - diagonal terms

KW - electrostatics

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KW - solvation energy

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Enlarged surface meshes and normalization conditions for columns and rows of matrices in the COSMO method

Abstract

Keywords

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